Mrv1652307282022222D          

 22 23  0  0  1  0            999 V2000
    2.7512    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    5.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    3.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5356    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1953    2.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2752    3.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    4.3527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3222    4.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    3.1152    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    2.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0597    3.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    3.5277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    5.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    3.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  4  2  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  6  0  0  0
 14 13  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  2  0  0  0  0
 18  9  2  0  0  0  0
 19 10  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 14 20  1  1  0  0  0
 13 21  1  1  0  0  0
 14 22  1  1  0  0  0
M  END
> <DATABASE_ID>
CDB006246

> <DATABASE_NAME>
CDB

> <SMILES>
[H][C@](O)([C@@]([H])(CC1=CC=C(Cl)C=C1)N1C=NC=N1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3/t13-,14+/m1/s1

> <INCHI_KEY>
RMOGWMIKYWRTKW-KGLIPLIRSA-N

> <FORMULA>
C15H20ClN3O

> <MOLECULAR_WEIGHT>
293.8

> <EXACT_MASS>
293.12949

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.926002056171555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pentan-3-ol

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.3835013846666673

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.014939180109256

> <JCHEM_PKA_STRONGEST_BASIC>
2.2347406569622095

> <JCHEM_POLAR_SURFACE_AREA>
50.94

> <JCHEM_REFRACTIVITY>
92.08290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-ol

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006246

> <GENERIC_NAME>
Paclobutrazol

$$$$